USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 61:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.327 6.459 1.146 1.00 0.00 N ATOM 2 CA ALA A 1 3.170 6.018 1.967 1.00 0.00 C ATOM 3 C ALA A 1 2.549 4.746 1.399 1.00 0.00 C ATOM 4 O ALA A 1 1.465 4.781 0.816 1.00 0.00 O ATOM 5 CB ALA A 1 2.128 7.124 2.047 1.00 0.00 C ATOM 0 H1 ALA A 1 4.731 7.326 1.554 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.050 5.712 1.135 1.00 0.00 H new ATOM 0 H3 ALA A 1 4.011 6.649 0.174 1.00 0.00 H new ATOM 0 HA ALA A 1 3.531 5.799 2.972 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.286 6.787 2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.571 8.009 2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.780 7.369 1.044 1.00 0.00 H new ATOM 13 N CYS A 2 3.256 3.626 1.564 1.00 0.00 N ATOM 14 CA CYS A 2 2.806 2.330 1.070 1.00 0.00 C ATOM 15 C CYS A 2 1.289 2.182 1.164 1.00 0.00 C ATOM 16 O CYS A 2 0.646 2.780 2.026 1.00 0.00 O ATOM 17 CB CYS A 2 3.471 1.185 1.849 1.00 0.00 C ATOM 18 SG CYS A 2 4.598 1.675 3.202 1.00 0.00 S ATOM 0 H CYS A 2 4.156 3.596 2.044 1.00 0.00 H new ATOM 0 HA CYS A 2 3.097 2.276 0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.686 0.555 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.030 0.570 1.143 1.00 0.00 H new ATOM 23 N LEU A 3 0.729 1.367 0.277 1.00 0.00 N ATOM 24 CA LEU A 3 -0.705 1.121 0.259 1.00 0.00 C ATOM 25 C LEU A 3 -1.003 -0.259 0.839 1.00 0.00 C ATOM 26 O LEU A 3 -0.761 -1.277 0.192 1.00 0.00 O ATOM 27 CB LEU A 3 -1.256 1.221 -1.170 1.00 0.00 C ATOM 28 CG LEU A 3 -0.772 2.421 -2.001 1.00 0.00 C ATOM 29 CD1 LEU A 3 -1.878 2.906 -2.925 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.295 3.557 -1.109 1.00 0.00 C ATOM 0 H LEU A 3 1.250 0.864 -0.441 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.194 1.880 0.870 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.994 0.307 -1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.344 1.258 -1.116 1.00 0.00 H new ATOM 0 HG LEU A 3 0.074 2.090 -2.604 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.520 3.756 -3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.168 2.101 -3.600 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.740 3.210 -2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.040 4.389 -1.728 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.114 3.887 -0.470 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.531 3.210 -0.489 1.00 0.00 H new ATOM 42 N PRO A 4 -1.526 -0.314 2.077 1.00 0.00 N ATOM 43 CA PRO A 4 -1.845 -1.582 2.745 1.00 0.00 C ATOM 44 C PRO A 4 -2.821 -2.446 1.953 1.00 0.00 C ATOM 45 O PRO A 4 -3.009 -3.622 2.265 1.00 0.00 O ATOM 46 CB PRO A 4 -2.486 -1.141 4.064 1.00 0.00 C ATOM 47 CG PRO A 4 -1.980 0.240 4.292 1.00 0.00 C ATOM 48 CD PRO A 4 -1.839 0.848 2.928 1.00 0.00 C ATOM 0 HA PRO A 4 -0.956 -2.201 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.574 -1.158 4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.205 -1.805 4.881 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.672 0.814 4.908 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.024 0.226 4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.756 1.345 2.611 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.045 1.595 2.899 1.00 0.00 H new ATOM 56 N TRP A 5 -3.457 -1.862 0.943 1.00 0.00 N ATOM 57 CA TRP A 5 -4.427 -2.595 0.138 1.00 0.00 C ATOM 58 C TRP A 5 -4.068 -2.592 -1.349 1.00 0.00 C ATOM 59 O TRP A 5 -4.871 -3.022 -2.178 1.00 0.00 O ATOM 60 CB TRP A 5 -5.829 -2.007 0.336 1.00 0.00 C ATOM 61 CG TRP A 5 -5.824 -0.592 0.837 1.00 0.00 C ATOM 62 CD1 TRP A 5 -5.409 0.516 0.158 1.00 0.00 C ATOM 63 CD2 TRP A 5 -6.247 -0.137 2.128 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.553 1.634 0.944 1.00 0.00 N ATOM 65 CE2 TRP A 5 -6.065 1.259 2.158 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.764 -0.773 3.260 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -6.382 2.028 3.276 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.077 -0.009 4.369 1.00 0.00 C ATOM 69 CH2 TRP A 5 -6.887 1.378 4.369 1.00 0.00 C ATOM 0 H TRP A 5 -3.320 -0.891 0.664 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.410 -3.631 0.477 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.367 -2.046 -0.611 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.379 -2.631 1.041 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.023 0.515 -0.851 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.317 2.587 0.668 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.916 -1.842 3.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -6.234 3.098 3.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.475 -0.490 5.250 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.144 1.947 5.250 1.00 0.00 H new ATOM 80 N SER A 6 -2.872 -2.115 -1.698 1.00 0.00 N ATOM 81 CA SER A 6 -2.471 -2.090 -3.105 1.00 0.00 C ATOM 82 C SER A 6 -1.017 -1.663 -3.306 1.00 0.00 C ATOM 83 O SER A 6 -0.644 -1.228 -4.396 1.00 0.00 O ATOM 84 CB SER A 6 -3.391 -1.158 -3.894 1.00 0.00 C ATOM 85 OG SER A 6 -4.497 -1.865 -4.429 1.00 0.00 O ATOM 0 H SER A 6 -2.180 -1.749 -1.044 1.00 0.00 H new ATOM 0 HA SER A 6 -2.559 -3.112 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.747 -0.358 -3.245 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.831 -0.688 -4.702 1.00 0.00 H new ATOM 0 HG SER A 6 -5.022 -2.252 -3.698 1.00 0.00 H new ATOM 91 N ASP A 7 -0.193 -1.795 -2.274 1.00 0.00 N ATOM 92 CA ASP A 7 1.217 -1.426 -2.387 1.00 0.00 C ATOM 93 C ASP A 7 1.965 -1.644 -1.073 1.00 0.00 C ATOM 94 O ASP A 7 2.328 -0.689 -0.387 1.00 0.00 O ATOM 95 CB ASP A 7 1.356 0.026 -2.851 1.00 0.00 C ATOM 96 CG ASP A 7 2.289 0.165 -4.038 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.377 -0.790 -4.839 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.931 1.229 -4.168 1.00 0.00 O ATOM 0 H ASP A 7 -0.470 -2.150 -1.359 1.00 0.00 H new ATOM 0 HA ASP A 7 1.669 -2.078 -3.134 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.373 0.416 -3.117 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.728 0.634 -2.027 1.00 0.00 H new ATOM 103 N GLY A 8 2.200 -2.907 -0.733 1.00 0.00 N ATOM 104 CA GLY A 8 2.911 -3.226 0.492 1.00 0.00 C ATOM 105 C GLY A 8 2.185 -2.742 1.735 1.00 0.00 C ATOM 106 O GLY A 8 1.493 -1.725 1.695 1.00 0.00 O ATOM 0 H GLY A 8 1.911 -3.716 -1.284 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.051 -4.305 0.555 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.904 -2.777 0.458 1.00 0.00 H new ATOM 110 N PRO A 9 2.323 -3.459 2.863 1.00 0.00 N ATOM 111 CA PRO A 9 1.669 -3.094 4.118 1.00 0.00 C ATOM 112 C PRO A 9 2.476 -2.086 4.933 1.00 0.00 C ATOM 113 O PRO A 9 3.377 -2.461 5.683 1.00 0.00 O ATOM 114 CB PRO A 9 1.594 -4.430 4.848 1.00 0.00 C ATOM 115 CG PRO A 9 2.816 -5.165 4.407 1.00 0.00 C ATOM 116 CD PRO A 9 3.121 -4.693 3.004 1.00 0.00 C ATOM 0 HA PRO A 9 0.706 -2.610 3.958 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.582 -4.292 5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.687 -4.975 4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.653 -4.961 5.075 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.648 -6.242 4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.185 -4.498 2.871 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.838 -5.439 2.261 1.00 0.00 H new ATOM 124 N CYS A 10 2.140 -0.808 4.788 1.00 0.00 N ATOM 125 CA CYS A 10 2.828 0.252 5.521 1.00 0.00 C ATOM 126 C CYS A 10 2.722 0.027 7.027 1.00 0.00 C ATOM 127 O CYS A 10 3.653 -0.577 7.601 1.00 0.00 O ATOM 128 CB CYS A 10 2.241 1.619 5.153 1.00 0.00 C ATOM 129 SG CYS A 10 3.438 2.796 4.438 1.00 0.00 S ATOM 130 OXT CYS A 10 1.710 0.457 7.619 1.00 0.00 O ATOM 0 H CYS A 10 1.397 -0.480 4.171 1.00 0.00 H new ATOM 0 HA CYS A 10 3.881 0.230 5.242 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.429 1.471 4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.804 2.064 6.047 1.00 0.00 H new TER 135 CYS A 10